tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C29H33F3N10O4 — CID 25174753

About tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 25174753) has the molecular formula C29H33F3N10O4 and a molecular weight of 642.64 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• PubChem CID: 25174753
• Molecular Formula: C29H33F3N10O4
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.26
• IUPAC Name: tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C29H33F3N10O4/c1-29(2,3)46-28(44)36-19(10-18-11-24(31)25(32)13-23(18)30)12-27(43)40-8-6-21(7-9-40)42-35-14-20(37-42)16-45-22-4-5-26(33-15-22)41-17-34-38-39-41/h4-5,11,13-15,17,19,21H,6-10,12,16H2,1-3H3,(H,36,44)
• InChIKey: WJSZUPDORIEAQQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 155.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 25174753) is tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

The InChIKey is WJSZUPDORIEAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O4/c1-29(2,3)46-28(44)36-19(10-18-11-24(31)25(32)13-23(18)30)12-27(43)40-8-6-21(7-9-40)42-35-14-20(37-42)16-45-22-4-5-26(33-15-22)41-17-34-38-39-41/h4-5,11,13-15,17,19,21H,6-10,12,16H2,1-3H3,(H,36,44).

What are the key properties of tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?

tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 642.64 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 25174753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).